REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ntn_1_B DATA FIRST_RESID 9 DATA SEQUENCE AKPPFVSRSV LVTGGNRGIG LAIAQRLAAD GHKVAVTHRG SGAPKGLFGV DATA SEQUENCE EVDVTDSDAV DRAFTAVEEH QGPVEVLVSN AGLXXXXXXX XMTEEKFEKV DATA SEQUENCE INANLTGAFR VAQRASRSMQ RNKFGRMIFI ASVXXXXXXX XQANYAASKA DATA SEQUENCE GVIGMARSIA RELSKANVTA NVVAPGYIDT XXXXXXXXXX XXXXLQFIPA DATA SEQUENCE KRVGTPAEVA GVVSFLASED ASYISGAVIP VDGGMGM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.607 177.584 0.039 0.000 1.274 9 A CA 0.000 52.054 52.037 0.029 0.000 0.836 9 A CB 0.000 19.015 19.000 0.025 0.000 0.831 10 K N 2.297 122.724 120.400 0.044 0.000 2.416 10 K HA 0.379 4.701 4.320 0.003 0.000 0.283 10 K C -1.964 174.671 176.600 0.059 0.000 1.037 10 K CA -0.958 55.365 56.287 0.059 0.000 0.995 10 K CB 0.484 33.021 32.500 0.063 0.000 0.938 10 K HN 0.329 nan 8.250 nan 0.000 0.475 11 P HA 0.130 nan 4.420 nan 0.000 0.271 11 P C -2.559 174.786 177.300 0.075 0.000 1.216 11 P CA -1.129 62.008 63.100 0.061 0.000 0.771 11 P CB 0.093 31.831 31.700 0.063 0.000 0.864 12 P HA 0.031 nan 4.420 nan 0.000 0.267 12 P C -0.227 177.135 177.300 0.103 0.000 1.200 12 P CA -0.094 63.055 63.100 0.081 0.000 0.772 12 P CB 0.328 32.056 31.700 0.047 0.000 0.855 13 F N 3.212 123.155 119.950 -0.010 0.000 2.518 13 F HA 0.185 4.713 4.527 0.002 0.000 0.359 13 F C -0.322 175.459 175.800 -0.033 0.000 1.118 13 F CA 0.173 58.160 58.000 -0.022 0.000 1.287 13 F CB 0.517 39.489 39.000 -0.047 0.000 1.132 13 F HN 0.027 nan 8.300 nan 0.000 0.587 14 V N 5.321 124.699 119.914 -0.893 0.000 2.483 14 V HA 0.221 4.342 4.120 0.003 0.000 0.297 14 V C -0.271 175.194 176.094 -1.048 0.000 1.027 14 V CA -1.013 60.860 62.300 -0.712 0.000 0.855 14 V CB 1.319 32.872 31.823 -0.451 0.000 0.995 14 V HN 0.809 nan 8.190 nan 0.000 0.424 15 S N 5.821 121.145 115.700 -0.626 0.000 2.430 15 S HA 0.336 4.807 4.470 0.003 0.000 0.282 15 S C 0.120 174.664 174.600 -0.095 0.000 1.186 15 S CA -0.578 57.469 58.200 -0.254 0.000 1.060 15 S CB -0.235 62.976 63.200 0.018 0.000 0.966 15 S HN 0.577 nan 8.310 nan 0.000 0.501 16 R N 2.844 123.414 120.500 0.118 0.000 2.486 16 R HA 0.266 4.607 4.340 0.003 0.000 0.286 16 R C 0.166 176.461 176.300 -0.008 0.000 0.999 16 R CA -0.444 55.622 56.100 -0.056 0.000 0.993 16 R CB 1.326 31.507 30.300 -0.198 0.000 1.084 16 R HN 0.624 nan 8.270 nan 0.000 0.487 17 S N 1.542 117.219 115.700 -0.039 0.000 2.430 17 S HA 0.193 4.665 4.470 0.003 0.000 0.282 17 S C -0.194 174.393 174.600 -0.021 0.000 1.186 17 S CA -0.524 57.670 58.200 -0.011 0.000 1.060 17 S CB -0.007 63.187 63.200 -0.010 0.000 0.966 17 S HN 0.275 nan 8.310 nan 0.000 0.501 18 V N 7.208 127.112 119.914 -0.016 0.000 2.459 18 V HA 0.500 4.621 4.120 0.003 0.000 0.295 18 V C -0.048 176.023 176.094 -0.038 0.000 1.029 18 V CA -0.837 61.436 62.300 -0.045 0.000 0.874 18 V CB 1.673 33.461 31.823 -0.059 0.000 0.985 18 V HN 0.812 nan 8.190 nan 0.000 0.438 19 L N 5.276 126.453 121.223 -0.077 0.000 2.325 19 L HA 0.624 4.966 4.340 0.003 0.000 0.281 19 L C -1.051 175.762 176.870 -0.095 0.000 1.004 19 L CA -0.542 54.225 54.840 -0.122 0.000 0.823 19 L CB 1.936 43.824 42.059 -0.286 0.000 1.236 19 L HN 0.443 nan 8.230 nan 0.000 0.415 20 V N 3.019 122.895 119.914 -0.064 0.000 2.334 20 V HA 0.223 4.345 4.120 0.003 0.000 0.281 20 V C 0.534 176.604 176.094 -0.039 0.000 1.016 20 V CA -0.638 61.636 62.300 -0.043 0.000 0.832 20 V CB 1.607 33.422 31.823 -0.013 0.000 0.999 20 V HN 0.857 nan 8.190 nan 0.000 0.439 21 T N 1.374 115.906 114.554 -0.037 0.000 2.919 21 T HA 0.445 4.797 4.350 0.003 0.000 0.302 21 T C 1.141 175.844 174.700 0.005 0.000 1.031 21 T CA 0.437 62.526 62.100 -0.019 0.000 1.127 21 T CB 1.129 69.998 68.868 0.001 0.000 0.952 21 T HN 1.849 nan 8.240 nan 0.000 0.540 22 G N 2.026 110.834 108.800 0.014 0.000 2.356 22 G HA2 -0.143 3.818 3.960 0.003 0.000 0.296 22 G HA3 -0.143 3.818 3.960 0.003 0.000 0.296 22 G C 0.754 175.671 174.900 0.029 0.000 1.022 22 G CA 0.019 45.138 45.100 0.031 0.000 0.961 22 G HN 1.520 nan 8.290 nan 0.000 0.510 23 G N -0.076 108.739 108.800 0.026 0.000 3.210 23 G HA2 0.228 4.189 3.960 0.003 0.000 0.220 23 G HA3 0.228 4.189 3.960 0.003 0.000 0.220 23 G C 1.193 176.101 174.900 0.013 0.000 1.200 23 G CA 0.734 45.845 45.100 0.018 0.000 0.834 23 G HN 0.779 nan 8.290 nan 0.000 0.524 24 N N 0.335 119.044 118.700 0.015 0.000 2.250 24 N HA 0.053 4.794 4.740 0.003 0.000 0.190 24 N C 0.667 176.173 175.510 -0.007 0.000 1.116 24 N CA -0.262 52.782 53.050 -0.010 0.000 0.881 24 N CB 0.451 38.921 38.487 -0.029 0.000 1.006 24 N HN 0.540 nan 8.380 nan 0.000 0.491 25 R N -1.928 118.576 120.500 0.008 0.000 2.710 25 R HA 0.599 4.940 4.340 0.003 0.000 0.270 25 R C 0.384 176.693 176.300 0.014 0.000 1.021 25 R CA -0.408 55.697 56.100 0.008 0.000 0.889 25 R CB 0.789 31.094 30.300 0.008 0.000 1.243 25 R HN -0.068 nan 8.270 nan 0.000 0.464 26 G N 1.611 110.419 108.800 0.013 0.000 2.583 26 G HA2 -0.372 3.589 3.960 0.003 0.000 0.292 26 G HA3 -0.372 3.589 3.960 0.003 0.000 0.292 26 G C 0.777 175.689 174.900 0.020 0.000 1.203 26 G CA 0.478 45.589 45.100 0.017 0.000 0.987 26 G HN 0.642 nan 8.290 nan 0.000 0.554 27 I N 1.917 122.501 120.570 0.024 0.000 2.208 27 I HA -0.094 4.078 4.170 0.003 0.000 0.245 27 I C 3.136 179.269 176.117 0.027 0.000 1.097 27 I CA 1.964 63.281 61.300 0.027 0.000 1.363 27 I CB -0.769 37.248 38.000 0.029 0.000 1.051 27 I HN 0.669 nan 8.210 nan 0.000 0.413 28 G N 1.087 109.902 108.800 0.025 0.000 2.476 28 G HA2 -0.306 3.655 3.960 0.003 0.000 0.218 28 G HA3 -0.306 3.655 3.960 0.003 0.000 0.218 28 G C 1.631 176.544 174.900 0.021 0.000 1.164 28 G CA 0.986 46.100 45.100 0.023 0.000 0.768 28 G HN 0.283 nan 8.290 nan 0.000 0.560 29 L N 1.377 122.611 121.223 0.018 0.000 2.017 29 L HA 0.161 4.502 4.340 0.003 0.000 0.208 29 L C 3.077 179.959 176.870 0.020 0.000 1.073 29 L CA 2.247 57.096 54.840 0.014 0.000 0.745 29 L CB -0.840 41.224 42.059 0.008 0.000 0.894 29 L HN 0.243 nan 8.230 nan 0.000 0.432 30 A N -0.339 122.495 122.820 0.022 0.000 1.933 30 A HA -0.187 4.135 4.320 0.003 0.000 0.218 30 A C 2.271 179.876 177.584 0.035 0.000 1.175 30 A CA 2.089 54.142 52.037 0.027 0.000 0.628 30 A CB -0.879 18.137 19.000 0.027 0.000 0.814 30 A HN 0.532 nan 8.150 nan 0.000 0.444 31 I N -0.289 120.303 120.570 0.036 0.000 2.142 31 I HA -0.295 3.877 4.170 0.003 0.000 0.240 31 I C 3.016 179.161 176.117 0.047 0.000 1.078 31 I CA 1.158 62.483 61.300 0.042 0.000 1.343 31 I CB -0.414 37.606 38.000 0.033 0.000 1.046 31 I HN 0.353 nan 8.210 nan 0.000 0.405 32 A N 0.112 122.954 122.820 0.037 0.000 1.908 32 A HA -0.285 4.037 4.320 0.003 0.000 0.218 32 A C 2.256 179.871 177.584 0.052 0.000 1.181 32 A CA 1.820 53.882 52.037 0.042 0.000 0.627 32 A CB -0.696 18.321 19.000 0.029 0.000 0.818 32 A HN 0.503 nan 8.150 nan 0.000 0.445 33 Q N -1.436 118.389 119.800 0.041 0.000 2.079 33 Q HA -0.179 4.162 4.340 0.003 0.000 0.200 33 Q C 2.367 178.395 176.000 0.047 0.000 0.974 33 Q CA 1.526 57.352 55.803 0.039 0.000 0.840 33 Q CB -0.159 28.595 28.738 0.026 0.000 0.898 33 Q HN 0.572 nan 8.270 nan 0.000 0.430 34 R N 1.194 121.726 120.500 0.054 0.000 2.073 34 R HA -0.099 4.243 4.340 0.003 0.000 0.234 34 R C 1.880 178.236 176.300 0.093 0.000 1.134 34 R CA 1.453 57.591 56.100 0.062 0.000 0.952 34 R CB -0.602 29.738 30.300 0.067 0.000 0.850 34 R HN 0.237 nan 8.270 nan 0.000 0.433 35 L N -0.128 121.172 121.223 0.129 0.000 2.093 35 L HA -0.033 4.309 4.340 0.003 0.000 0.208 35 L C 2.489 179.487 176.870 0.214 0.000 1.085 35 L CA 1.236 56.217 54.840 0.235 0.000 0.755 35 L CB -0.707 41.480 42.059 0.214 0.000 0.904 35 L HN 0.333 nan 8.230 nan 0.000 0.435 36 A N 0.236 123.134 122.820 0.130 0.000 1.898 36 A HA -0.112 4.210 4.320 0.003 0.000 0.216 36 A C 2.522 180.132 177.584 0.045 0.000 1.181 36 A CA 1.625 53.719 52.037 0.097 0.000 0.620 36 A CB -0.563 18.481 19.000 0.073 0.000 0.819 36 A HN 0.382 nan 8.150 nan 0.000 0.442 37 A N -0.325 122.510 122.820 0.025 0.000 2.014 37 A HA -0.102 4.219 4.320 0.003 0.000 0.218 37 A C 1.674 179.211 177.584 -0.079 0.000 1.163 37 A CA 1.652 53.677 52.037 -0.020 0.000 0.652 37 A CB -0.462 18.532 19.000 -0.010 0.000 0.808 37 A HN 0.416 nan 8.150 nan 0.000 0.449 38 D N -0.949 119.412 120.400 -0.066 0.000 2.218 38 D HA 0.080 4.722 4.640 0.003 0.000 0.204 38 D C 1.478 177.523 176.300 -0.425 0.000 0.976 38 D CA 1.704 55.595 54.000 -0.182 0.000 0.853 38 D CB -0.101 40.683 40.800 -0.026 0.000 0.939 38 D HN 0.642 nan 8.370 nan 0.000 0.481 39 G N -0.544 108.133 108.800 -0.205 0.000 2.159 39 G HA2 -0.172 3.789 3.960 0.003 0.000 0.170 39 G HA3 -0.172 3.789 3.960 0.003 0.000 0.170 39 G C 0.132 175.134 174.900 0.171 0.000 1.007 39 G CA -0.451 44.586 45.100 -0.106 0.000 0.672 39 G HN 0.294 nan 8.290 nan 0.000 0.507 40 H N 0.563 119.814 119.070 0.301 0.000 2.546 40 H HA 0.375 4.933 4.556 0.003 0.000 0.365 40 H C 0.437 175.829 175.328 0.106 0.000 1.220 40 H CA 0.075 56.235 56.048 0.187 0.000 1.386 40 H CB 0.721 30.565 29.762 0.136 0.000 1.510 40 H HN 0.177 nan 8.280 nan 0.000 0.591 41 K N 1.716 122.243 120.400 0.211 0.000 2.250 41 K HA 0.306 4.628 4.320 0.003 0.000 0.280 41 K C -0.775 175.899 176.600 0.123 0.000 1.098 41 K CA -0.347 56.017 56.287 0.129 0.000 0.916 41 K CB 0.789 33.330 32.500 0.069 0.000 1.209 41 K HN 0.134 nan 8.250 nan 0.000 0.461 42 V N 2.734 122.727 119.914 0.132 0.000 2.370 42 V HA 0.443 4.565 4.120 0.003 0.000 0.283 42 V C -0.011 176.153 176.094 0.116 0.000 1.023 42 V CA -0.745 61.620 62.300 0.108 0.000 0.857 42 V CB 1.230 33.115 31.823 0.104 0.000 0.985 42 V HN 0.828 nan 8.190 nan 0.000 0.443 43 A N 4.846 127.724 122.820 0.097 0.000 2.337 43 A HA 0.957 5.278 4.320 0.003 0.000 0.331 43 A C -0.488 177.119 177.584 0.038 0.000 1.137 43 A CA -0.574 51.537 52.037 0.125 0.000 0.807 43 A CB 1.960 21.086 19.000 0.209 0.000 1.250 43 A HN 1.400 nan 8.150 nan 0.000 0.468 44 V N -0.352 119.572 119.914 0.016 0.000 2.823 44 V HA 0.885 5.007 4.120 0.003 0.000 0.312 44 V C -0.012 176.069 176.094 -0.021 0.000 1.072 44 V CA 0.074 62.370 62.300 -0.007 0.000 0.937 44 V CB 1.282 33.112 31.823 0.012 0.000 1.013 44 V HN 1.358 nan 8.190 nan 0.000 0.430 45 T N 1.460 115.988 114.554 -0.042 0.000 2.918 45 T HA 0.824 5.176 4.350 0.003 0.000 0.283 45 T C -0.373 174.335 174.700 0.013 0.000 1.001 45 T CA 0.178 62.232 62.100 -0.077 0.000 1.041 45 T CB 1.055 69.859 68.868 -0.108 0.000 1.028 45 T HN 1.631 nan 8.240 nan 0.000 0.511 46 H N -0.667 118.362 119.070 -0.068 0.000 3.008 46 H HA 0.583 5.141 4.556 0.002 0.000 0.354 46 H C 0.418 175.723 175.328 -0.038 0.000 1.252 46 H CA -1.283 54.735 56.048 -0.050 0.000 1.117 46 H CB 1.172 30.898 29.762 -0.061 0.000 1.857 46 H HN 0.381 nan 8.280 nan 0.000 0.547 47 R N 0.328 120.875 120.500 0.078 0.000 2.297 47 R HA 0.228 4.570 4.340 0.003 0.000 0.197 47 R C 0.316 176.656 176.300 0.067 0.000 0.943 47 R CA 0.744 56.858 56.100 0.025 0.000 1.038 47 R CB 0.725 31.046 30.300 0.035 0.000 0.957 47 R HN 1.033 nan 8.270 nan 0.000 0.484 48 G N 0.117 109.071 108.800 0.256 0.000 2.613 48 G HA2 -0.227 3.735 3.960 0.003 0.000 0.199 48 G HA3 -0.227 3.735 3.960 0.003 0.000 0.199 48 G C 0.773 175.768 174.900 0.158 0.000 0.991 48 G CA 0.233 45.469 45.100 0.227 0.000 0.756 48 G HN 0.311 nan 8.290 nan 0.000 0.515 49 S N 0.203 115.965 115.700 0.103 0.000 2.527 49 S HA 0.523 4.995 4.470 0.003 0.000 0.222 49 S C 1.338 175.847 174.600 -0.152 0.000 0.985 49 S CA 1.142 59.329 58.200 -0.022 0.000 0.921 49 S CB 0.588 63.780 63.200 -0.013 0.000 0.772 49 S HN 2.330 nan 8.310 nan 0.000 0.529 50 G N 0.284 108.836 108.800 -0.413 0.000 2.576 50 G HA2 0.399 4.361 3.960 0.003 0.000 0.686 50 G HA3 0.399 4.361 3.960 0.003 0.000 0.686 50 G C -0.305 174.187 174.900 -0.679 0.000 1.242 50 G CA -0.675 44.045 45.100 -0.633 0.000 0.819 50 G HN 1.006 nan 8.290 nan 0.000 0.655 51 A N 2.256 124.704 122.820 -0.620 0.000 2.346 51 A HA 0.846 5.168 4.320 0.003 0.000 0.252 51 A C -1.159 176.320 177.584 -0.175 0.000 1.089 51 A CA -0.430 51.422 52.037 -0.309 0.000 0.797 51 A CB -0.132 18.739 19.000 -0.215 0.000 1.047 51 A HN 0.928 nan 8.150 nan 0.000 0.494 52 P HA 0.113 nan 4.420 nan 0.000 0.271 52 P C -0.673 176.600 177.300 -0.045 0.000 1.216 52 P CA -0.392 62.673 63.100 -0.059 0.000 0.776 52 P CB 0.393 32.075 31.700 -0.029 0.000 0.881 53 K N 1.750 122.128 120.400 -0.036 0.000 2.513 53 K HA -0.018 4.303 4.320 0.003 0.000 0.275 53 K C 1.531 178.131 176.600 -0.001 0.000 1.025 53 K CA 1.732 58.007 56.287 -0.020 0.000 1.125 53 K CB -0.699 31.793 32.500 -0.014 0.000 0.843 53 K HN 0.915 nan 8.250 nan 0.000 0.486 54 G N 2.252 111.058 108.800 0.010 0.000 2.268 54 G HA2 -0.278 3.683 3.960 0.003 0.000 0.240 54 G HA3 -0.278 3.683 3.960 0.003 0.000 0.240 54 G C 0.171 175.106 174.900 0.058 0.000 1.010 54 G CA -0.001 45.120 45.100 0.035 0.000 0.618 54 G HN 0.461 nan 8.290 nan 0.000 0.516 55 L N 0.428 121.675 121.223 0.040 0.000 2.343 55 L HA 0.672 5.013 4.340 0.003 0.000 0.275 55 L C 0.420 177.319 176.870 0.050 0.000 1.056 55 L CA -1.193 53.685 54.840 0.065 0.000 0.804 55 L CB 1.240 43.327 42.059 0.046 0.000 1.203 55 L HN 0.129 nan 8.230 nan 0.000 0.440 56 F N 1.524 121.411 119.950 -0.105 0.000 2.472 56 F HA 0.500 5.028 4.527 0.002 0.000 0.364 56 F C 0.608 176.326 175.800 -0.136 0.000 1.090 56 F CA -0.282 57.577 58.000 -0.236 0.000 1.188 56 F CB 0.702 39.343 39.000 -0.599 0.000 1.105 56 F HN 0.341 nan 8.300 nan 0.000 0.536 57 G N 4.659 113.087 108.800 -0.620 0.000 2.453 57 G HA2 0.648 4.610 3.960 0.003 0.000 0.323 57 G HA3 0.648 4.610 3.960 0.003 0.000 0.323 57 G C -1.982 172.618 174.900 -0.500 0.000 1.198 57 G CA -0.814 44.068 45.100 -0.363 0.000 0.959 57 G HN 0.639 nan 8.290 nan 0.000 0.482 58 V N 0.183 119.948 119.914 -0.249 0.000 2.888 58 V HA 0.397 4.519 4.120 0.003 0.000 0.309 58 V C -0.302 175.489 176.094 -0.505 0.000 1.114 58 V CA -0.997 61.124 62.300 -0.298 0.000 0.940 58 V CB 1.976 33.663 31.823 -0.228 0.000 1.021 58 V HN 0.891 nan 8.190 nan 0.000 0.426 59 E N 2.307 122.174 120.200 -0.554 0.000 2.257 59 E HA 0.519 4.871 4.350 0.003 0.000 0.278 59 E C -1.435 174.973 176.600 -0.320 0.000 1.049 59 E CA -0.134 55.870 56.400 -0.660 0.000 0.876 59 E CB 1.222 30.685 29.700 -0.395 0.000 1.035 59 E HN 0.520 nan 8.360 nan 0.000 0.419 60 V N 4.554 124.306 119.914 -0.270 0.000 2.623 60 V HA 0.132 4.254 4.120 0.003 0.000 0.304 60 V C -0.683 175.363 176.094 -0.080 0.000 1.054 60 V CA -0.981 61.242 62.300 -0.128 0.000 0.882 60 V CB 1.953 33.722 31.823 -0.090 0.000 1.002 60 V HN 0.683 nan 8.190 nan 0.000 0.424 61 D N 3.145 123.518 120.400 -0.044 0.000 2.359 61 D HA 0.220 4.862 4.640 0.003 0.000 0.230 61 D C 0.968 177.270 176.300 0.004 0.000 1.118 61 D CA -0.294 53.696 54.000 -0.017 0.000 0.844 61 D CB 1.994 42.787 40.800 -0.012 0.000 1.059 61 D HN 0.445 nan 8.370 nan 0.000 0.493 62 V N 2.206 122.129 119.914 0.014 0.000 3.383 62 V HA -0.082 4.039 4.120 0.003 0.000 0.272 62 V C 1.555 177.674 176.094 0.041 0.000 1.181 62 V CA 1.751 64.073 62.300 0.037 0.000 1.171 62 V CB -1.349 30.503 31.823 0.049 0.000 0.800 62 V HN 0.636 nan 8.190 nan 0.000 0.515 63 T N -3.408 111.163 114.554 0.028 0.000 3.113 63 T HA 0.042 4.393 4.350 0.003 0.000 0.256 63 T C 0.636 175.354 174.700 0.031 0.000 1.131 63 T CA 0.642 62.759 62.100 0.028 0.000 1.074 63 T CB -0.266 68.611 68.868 0.014 0.000 0.944 63 T HN 0.550 nan 8.240 nan 0.000 0.516 64 D N 0.723 121.141 120.400 0.029 0.000 2.460 64 D HA 0.398 5.040 4.640 0.003 0.000 0.232 64 D C 0.669 176.990 176.300 0.034 0.000 1.079 64 D CA -0.347 53.668 54.000 0.026 0.000 0.864 64 D CB 1.659 42.468 40.800 0.015 0.000 1.048 64 D HN 0.006 nan 8.370 nan 0.000 0.523 65 S N 2.508 118.231 115.700 0.039 0.000 2.399 65 S HA -0.133 4.338 4.470 0.003 0.000 0.231 65 S C 1.062 175.679 174.600 0.029 0.000 1.022 65 S CA 0.834 59.057 58.200 0.038 0.000 0.983 65 S CB 0.161 63.387 63.200 0.044 0.000 0.803 65 S HN 0.540 nan 8.310 nan 0.000 0.480 66 D N 1.610 122.025 120.400 0.026 0.000 2.149 66 D HA 0.073 4.715 4.640 0.003 0.000 0.201 66 D C 2.054 178.372 176.300 0.030 0.000 0.972 66 D CA 1.059 55.074 54.000 0.024 0.000 0.835 66 D CB -0.439 40.372 40.800 0.019 0.000 0.966 66 D HN 0.385 nan 8.370 nan 0.000 0.476 67 A N 0.492 123.327 122.820 0.026 0.000 2.015 67 A HA -0.082 4.239 4.320 0.003 0.000 0.219 67 A C 2.405 180.017 177.584 0.046 0.000 1.163 67 A CA 0.803 52.853 52.037 0.021 0.000 0.646 67 A CB -0.495 18.506 19.000 0.003 0.000 0.806 67 A HN 0.131 nan 8.150 nan 0.000 0.448 68 V N 0.437 120.393 119.914 0.070 0.000 2.307 68 V HA -0.244 3.878 4.120 0.003 0.000 0.245 68 V C 2.358 178.579 176.094 0.211 0.000 1.045 68 V CA 2.430 64.815 62.300 0.142 0.000 1.024 68 V CB -0.734 31.157 31.823 0.115 0.000 0.651 68 V HN 0.746 nan 8.190 nan 0.000 0.449 69 D N 0.020 120.485 120.400 0.108 0.000 2.104 69 D HA -0.203 4.439 4.640 0.003 0.000 0.194 69 D C 2.342 178.718 176.300 0.126 0.000 0.994 69 D CA 1.544 55.598 54.000 0.089 0.000 0.830 69 D CB -0.127 40.690 40.800 0.028 0.000 0.959 69 D HN 0.282 nan 8.370 nan 0.000 0.452 70 R N 0.038 120.593 120.500 0.091 0.000 2.091 70 R HA -0.083 4.259 4.340 0.003 0.000 0.238 70 R C 2.432 178.790 176.300 0.097 0.000 1.136 70 R CA 1.255 57.401 56.100 0.078 0.000 0.959 70 R CB -0.463 29.864 30.300 0.045 0.000 0.856 70 R HN 0.232 nan 8.270 nan 0.000 0.437 71 A N 0.791 123.666 122.820 0.092 0.000 1.877 71 A HA -0.167 4.155 4.320 0.003 0.000 0.216 71 A C 1.982 179.605 177.584 0.065 0.000 1.186 71 A CA 1.237 53.301 52.037 0.045 0.000 0.620 71 A CB -0.716 18.271 19.000 -0.021 0.000 0.822 71 A HN 0.219 nan 8.150 nan 0.000 0.443 72 F N 0.750 120.720 119.950 0.032 0.000 2.126 72 F HA -0.169 4.358 4.527 0.002 0.000 0.299 72 F C 2.799 178.625 175.800 0.042 0.000 1.096 72 F CA 2.036 60.056 58.000 0.033 0.000 1.255 72 F CB -0.629 38.375 39.000 0.006 0.000 0.997 72 F HN 0.171 nan 8.300 nan 0.000 0.479 73 T N -0.389 114.299 114.554 0.224 0.000 2.708 73 T HA -0.211 4.141 4.350 0.003 0.000 0.266 73 T C 2.243 177.014 174.700 0.118 0.000 1.037 73 T CA 1.366 63.550 62.100 0.139 0.000 1.146 73 T CB -0.687 68.243 68.868 0.103 0.000 0.865 73 T HN 0.303 nan 8.240 nan 0.000 0.435 74 A N 0.745 123.649 122.820 0.139 0.000 1.972 74 A HA -0.016 4.306 4.320 0.003 0.000 0.219 74 A C 2.549 180.242 177.584 0.183 0.000 1.169 74 A CA 1.138 53.288 52.037 0.188 0.000 0.635 74 A CB -0.836 18.313 19.000 0.249 0.000 0.810 74 A HN 0.369 nan 8.150 nan 0.000 0.446 75 V N -0.201 119.814 119.914 0.168 0.000 2.379 75 V HA -0.225 3.897 4.120 0.003 0.000 0.245 75 V C 2.353 178.446 176.094 -0.001 0.000 1.044 75 V CA 2.134 64.478 62.300 0.073 0.000 1.036 75 V CB -0.766 31.080 31.823 0.039 0.000 0.664 75 V HN 0.631 nan 8.190 nan 0.000 0.453 76 E N -0.223 120.004 120.200 0.045 0.000 2.085 76 E HA -0.230 4.121 4.350 0.003 0.000 0.194 76 E C 2.341 178.936 176.600 -0.009 0.000 0.994 76 E CA 1.379 57.799 56.400 0.034 0.000 0.801 76 E CB -0.111 29.631 29.700 0.070 0.000 0.743 76 E HN 0.520 nan 8.360 nan 0.000 0.453 77 E N -0.032 120.165 120.200 -0.004 0.000 2.077 77 E HA -0.212 4.140 4.350 0.003 0.000 0.193 77 E C 2.015 178.560 176.600 -0.091 0.000 0.989 77 E CA 1.263 57.647 56.400 -0.028 0.000 0.800 77 E CB -0.351 29.353 29.700 0.007 0.000 0.746 77 E HN 0.393 nan 8.360 nan 0.000 0.452 78 H N 0.884 119.784 119.070 -0.284 0.000 2.326 78 H HA -0.069 4.488 4.556 0.002 0.000 0.301 78 H C 1.722 176.867 175.328 -0.305 0.000 1.081 78 H CA 2.461 58.234 56.048 -0.457 0.000 1.334 78 H CB 0.278 29.343 29.762 -1.161 0.000 1.385 78 H HN 0.183 nan 8.280 nan 0.000 0.504 79 Q N -1.566 118.086 119.800 -0.246 0.000 2.081 79 Q HA 0.306 4.647 4.340 0.003 0.000 0.220 79 Q C 0.238 176.177 176.000 -0.103 0.000 0.775 79 Q CA -0.017 55.664 55.803 -0.204 0.000 0.983 79 Q CB 1.479 30.176 28.738 -0.068 0.000 1.188 79 Q HN 0.439 nan 8.270 nan 0.000 0.458 80 G N 2.060 110.815 108.800 -0.075 0.000 2.619 80 G HA2 -0.086 3.875 3.960 0.003 0.000 0.686 80 G HA3 -0.086 3.875 3.960 0.003 0.000 0.686 80 G C -3.014 171.885 174.900 -0.003 0.000 1.256 80 G CA -0.665 44.411 45.100 -0.040 0.000 0.826 80 G HN 0.039 nan 8.290 nan 0.000 0.619 81 P HA 0.283 nan 4.420 nan 0.000 0.262 81 P C 0.718 178.059 177.300 0.069 0.000 1.182 81 P CA -0.029 63.105 63.100 0.057 0.000 0.761 81 P CB 0.705 32.432 31.700 0.046 0.000 0.795 82 V N 4.459 124.447 119.914 0.123 0.000 2.475 82 V HA -0.100 4.021 4.120 0.003 0.000 0.292 82 V C 1.687 177.854 176.094 0.121 0.000 1.003 82 V CA 1.114 63.487 62.300 0.122 0.000 1.120 82 V CB -0.665 31.288 31.823 0.215 0.000 0.937 82 V HN 0.608 nan 8.190 nan 0.000 0.476 83 E N 3.224 123.479 120.200 0.092 0.000 2.290 83 E HA 0.135 4.487 4.350 0.003 0.000 0.197 83 E C 0.289 177.000 176.600 0.184 0.000 0.948 83 E CA 0.366 56.868 56.400 0.171 0.000 0.895 83 E CB 1.377 31.143 29.700 0.110 0.000 0.865 83 E HN 0.565 nan 8.360 nan 0.000 0.486 84 V N 1.473 121.427 119.914 0.068 0.000 2.483 84 V HA 0.449 4.571 4.120 0.003 0.000 0.297 84 V C -1.578 174.486 176.094 -0.050 0.000 1.027 84 V CA -0.980 61.315 62.300 -0.007 0.000 0.855 84 V CB 1.577 33.369 31.823 -0.051 0.000 0.995 84 V HN 0.028 nan 8.190 nan 0.000 0.424 85 L N 7.688 128.862 121.223 -0.081 0.000 2.280 85 L HA 0.699 5.041 4.340 0.003 0.000 0.287 85 L C -0.595 176.160 176.870 -0.191 0.000 1.023 85 L CA 0.022 54.800 54.840 -0.103 0.000 0.819 85 L CB 1.664 43.688 42.059 -0.057 0.000 1.212 85 L HN 0.589 nan 8.230 nan 0.000 0.420 86 V N 4.263 124.093 119.914 -0.141 0.000 2.333 86 V HA 0.368 4.490 4.120 0.003 0.000 0.274 86 V C 0.410 176.438 176.094 -0.110 0.000 1.028 86 V CA -0.337 61.882 62.300 -0.135 0.000 0.851 86 V CB 0.945 32.726 31.823 -0.071 0.000 1.000 86 V HN 0.843 nan 8.190 nan 0.000 0.456 87 S N 5.068 120.680 115.700 -0.146 0.000 2.434 87 S HA 0.404 4.876 4.470 0.003 0.000 0.318 87 S C -0.034 174.597 174.600 0.053 0.000 1.062 87 S CA -0.658 57.525 58.200 -0.028 0.000 1.116 87 S CB -0.262 62.949 63.200 0.018 0.000 0.977 87 S HN 0.836 nan 8.310 nan 0.000 0.480 88 N N 2.975 121.702 118.700 0.045 0.000 2.472 88 N HA 0.494 5.236 4.740 0.003 0.000 0.277 88 N C -0.185 175.368 175.510 0.072 0.000 1.081 88 N CA -0.296 52.788 53.050 0.058 0.000 0.973 88 N CB 1.172 39.683 38.487 0.039 0.000 1.105 88 N HN 0.721 nan 8.380 nan 0.000 0.470 89 A N 1.591 124.460 122.820 0.082 0.000 2.548 89 A HA 0.305 4.626 4.320 0.003 0.000 0.247 89 A C 0.872 178.500 177.584 0.073 0.000 1.067 89 A CA -0.120 51.968 52.037 0.084 0.000 0.757 89 A CB -0.256 18.803 19.000 0.097 0.000 0.996 89 A HN 0.702 nan 8.150 nan 0.000 0.504 90 G N 2.863 111.702 108.800 0.064 0.000 2.530 90 G HA2 0.588 4.550 3.960 0.003 0.000 0.313 90 G HA3 0.588 4.550 3.960 0.003 0.000 0.313 90 G C 0.080 175.023 174.900 0.073 0.000 0.971 90 G CA 0.177 45.311 45.100 0.056 0.000 1.237 90 G HN 2.005 nan 8.290 nan 0.000 0.446 101 T N -0.432 114.161 114.554 0.065 0.000 2.950 101 T HA 0.512 4.863 4.350 0.003 0.000 0.288 101 T C 0.669 175.409 174.700 0.066 0.000 1.035 101 T CA -0.377 61.750 62.100 0.045 0.000 1.028 101 T CB 1.841 70.732 68.868 0.040 0.000 1.109 101 T HN 0.792 nan 8.240 nan 0.000 0.514 102 E N 0.203 120.422 120.200 0.033 0.000 2.118 102 E HA -0.243 4.109 4.350 0.003 0.000 0.195 102 E C 1.729 178.383 176.600 0.089 0.000 0.992 102 E CA 1.453 57.880 56.400 0.044 0.000 0.804 102 E CB 0.015 29.718 29.700 0.005 0.000 0.741 102 E HN 0.853 nan 8.360 nan 0.000 0.458 103 E N 0.391 120.627 120.200 0.061 0.000 2.047 103 E HA -0.187 4.165 4.350 0.003 0.000 0.191 103 E C 2.016 178.649 176.600 0.055 0.000 0.987 103 E CA 1.177 57.607 56.400 0.050 0.000 0.799 103 E CB 0.146 29.866 29.700 0.033 0.000 0.752 103 E HN 0.137 nan 8.360 nan 0.000 0.449 104 K N -0.285 120.154 120.400 0.065 0.000 2.097 104 K HA -0.130 4.192 4.320 0.003 0.000 0.205 104 K C 2.024 178.644 176.600 0.034 0.000 1.050 104 K CA 1.044 57.358 56.287 0.046 0.000 0.938 104 K CB -0.253 32.282 32.500 0.059 0.000 0.718 104 K HN 0.130 nan 8.250 nan 0.000 0.442 105 F N 2.721 122.642 119.950 -0.048 0.000 2.046 105 F HA -0.214 4.313 4.527 0.000 0.000 0.297 105 F C 2.077 177.830 175.800 -0.078 0.000 1.123 105 F CA 1.659 59.618 58.000 -0.069 0.000 1.199 105 F CB -0.001 38.971 39.000 -0.047 0.000 0.972 105 F HN 0.017 nan 8.300 nan 0.000 0.474 106 E N -0.013 120.269 120.200 0.137 0.000 2.153 106 E HA -0.272 4.080 4.350 0.003 0.000 0.194 106 E C 2.161 178.721 176.600 -0.067 0.000 0.988 106 E CA 1.249 57.672 56.400 0.039 0.000 0.811 106 E CB -0.231 29.518 29.700 0.083 0.000 0.746 106 E HN 0.422 nan 8.360 nan 0.000 0.466 107 K N 0.928 121.290 120.400 -0.063 0.000 1.991 107 K HA -0.160 4.162 4.320 0.003 0.000 0.212 107 K C 2.127 178.642 176.600 -0.143 0.000 1.049 107 K CA 1.388 57.629 56.287 -0.076 0.000 0.932 107 K CB -0.051 32.422 32.500 -0.046 0.000 0.717 107 K HN -0.065 nan 8.250 nan 0.000 0.441 108 V N 1.912 121.679 119.914 -0.245 0.000 2.332 108 V HA -0.274 3.847 4.120 0.003 0.000 0.248 108 V C 2.381 178.271 176.094 -0.341 0.000 1.055 108 V CA 1.425 63.503 62.300 -0.370 0.000 1.038 108 V CB -0.429 30.990 31.823 -0.674 0.000 0.651 108 V HN 0.371 nan 8.190 nan 0.000 0.450 109 I N 0.562 120.903 120.570 -0.382 0.000 2.226 109 I HA -0.214 3.958 4.170 0.003 0.000 0.245 109 I C 2.400 178.425 176.117 -0.154 0.000 1.100 109 I CA 1.752 62.872 61.300 -0.301 0.000 1.374 109 I CB -1.475 36.324 38.000 -0.336 0.000 1.057 109 I HN 0.397 nan 8.210 nan 0.000 0.413 110 N N 1.181 119.812 118.700 -0.114 0.000 2.084 110 N HA -0.123 4.619 4.740 0.003 0.000 0.190 110 N C 1.824 177.314 175.510 -0.033 0.000 1.030 110 N CA 1.944 54.962 53.050 -0.053 0.000 0.849 110 N CB -0.065 38.401 38.487 -0.036 0.000 1.012 110 N HN 0.346 nan 8.380 nan 0.000 0.423 111 A N 0.011 122.800 122.820 -0.052 0.000 1.872 111 A HA -0.008 4.313 4.320 0.003 0.000 0.214 111 A C 1.999 179.576 177.584 -0.011 0.000 1.187 111 A CA 1.458 53.481 52.037 -0.023 0.000 0.614 111 A CB -0.542 18.441 19.000 -0.027 0.000 0.826 111 A HN 0.495 nan 8.150 nan 0.000 0.442 112 N N -1.350 117.320 118.700 -0.049 0.000 2.402 112 N HA 0.074 4.816 4.740 0.003 0.000 0.174 112 N C 1.525 177.027 175.510 -0.012 0.000 1.027 112 N CA 0.766 53.803 53.050 -0.021 0.000 0.891 112 N CB 0.099 38.557 38.487 -0.049 0.000 1.016 112 N HN 0.356 nan 8.380 nan 0.000 0.439 113 L N 0.589 121.783 121.223 -0.048 0.000 2.276 113 L HA 0.164 4.506 4.340 0.003 0.000 0.194 113 L C 1.964 178.848 176.870 0.023 0.000 1.099 113 L CA 1.709 56.527 54.840 -0.036 0.000 0.800 113 L CB -0.886 41.122 42.059 -0.084 0.000 0.994 113 L HN -0.088 nan 8.230 nan 0.000 0.475 114 T N -0.123 114.440 114.554 0.015 0.000 2.833 114 T HA -0.084 4.267 4.350 0.003 0.000 0.269 114 T C 1.688 176.487 174.700 0.165 0.000 1.054 114 T CA 1.166 63.316 62.100 0.084 0.000 1.135 114 T CB -0.920 67.965 68.868 0.029 0.000 0.869 114 T HN 0.569 nan 8.240 nan 0.000 0.466 115 G N 1.239 110.099 108.800 0.100 0.000 2.440 115 G HA2 -0.082 3.879 3.960 0.003 0.000 0.218 115 G HA3 -0.082 3.879 3.960 0.003 0.000 0.218 115 G C 1.824 176.807 174.900 0.137 0.000 1.154 115 G CA 0.884 46.046 45.100 0.103 0.000 0.767 115 G HN 0.587 nan 8.290 nan 0.000 0.552 116 A N 0.457 123.371 122.820 0.156 0.000 1.902 116 A HA 0.065 4.387 4.320 0.003 0.000 0.217 116 A C 2.166 179.893 177.584 0.239 0.000 1.181 116 A CA 1.610 53.784 52.037 0.228 0.000 0.623 116 A CB -0.557 18.565 19.000 0.202 0.000 0.818 116 A HN 0.473 nan 8.150 nan 0.000 0.443 117 F N 0.839 120.825 119.950 0.060 0.000 2.134 117 F HA -0.178 4.350 4.527 0.001 0.000 0.299 117 F C 2.330 178.156 175.800 0.045 0.000 1.097 117 F CA 1.908 59.930 58.000 0.037 0.000 1.264 117 F CB -0.252 38.744 39.000 -0.007 0.000 1.001 117 F HN 0.114 nan 8.300 nan 0.000 0.479 118 R N 0.261 120.731 120.500 -0.048 0.000 2.073 118 R HA -0.141 4.201 4.340 0.003 0.000 0.234 118 R C 2.343 178.535 176.300 -0.180 0.000 1.134 118 R CA 2.130 58.134 56.100 -0.160 0.000 0.952 118 R CB -1.008 29.320 30.300 0.046 0.000 0.850 118 R HN 0.463 nan 8.270 nan 0.000 0.433 119 V N -1.683 118.224 119.914 -0.012 0.000 2.427 119 V HA -0.046 4.076 4.120 0.003 0.000 0.248 119 V C 2.290 178.363 176.094 -0.034 0.000 1.051 119 V CA 1.670 64.022 62.300 0.086 0.000 1.048 119 V CB -0.939 31.023 31.823 0.233 0.000 0.666 119 V HN 0.256 nan 8.190 nan 0.000 0.456 120 A N -0.705 122.106 122.820 -0.015 0.000 1.902 120 A HA -0.213 4.108 4.320 0.003 0.000 0.217 120 A C 2.337 179.808 177.584 -0.189 0.000 1.181 120 A CA 1.989 54.025 52.037 -0.001 0.000 0.623 120 A CB -0.660 18.471 19.000 0.218 0.000 0.818 120 A HN 0.592 nan 8.150 nan 0.000 0.443 121 Q N -0.844 118.711 119.800 -0.407 0.000 2.079 121 Q HA -0.167 4.174 4.340 0.003 0.000 0.200 121 Q C 2.318 178.082 176.000 -0.393 0.000 0.974 121 Q CA 1.611 57.133 55.803 -0.470 0.000 0.840 121 Q CB -0.165 28.056 28.738 -0.862 0.000 0.898 121 Q HN 0.523 nan 8.270 nan 0.000 0.430 122 R N 0.397 120.607 120.500 -0.482 0.000 2.152 122 R HA -0.030 4.312 4.340 0.003 0.000 0.232 122 R C 1.685 177.488 176.300 -0.828 0.000 1.117 122 R CA 1.433 57.149 56.100 -0.640 0.000 0.981 122 R CB -0.511 29.324 30.300 -0.774 0.000 0.870 122 R HN 0.228 nan 8.270 nan 0.000 0.451 123 A N -0.687 121.720 122.820 -0.689 0.000 2.021 123 A HA -0.012 4.310 4.320 0.003 0.000 0.216 123 A C 2.031 179.508 177.584 -0.180 0.000 1.163 123 A CA 1.052 52.859 52.037 -0.384 0.000 0.676 123 A CB -0.464 18.498 19.000 -0.062 0.000 0.818 123 A HN 0.504 nan 8.150 nan 0.000 0.453 124 S N 0.126 115.719 115.700 -0.178 0.000 2.387 124 S HA -0.145 4.327 4.470 0.003 0.000 0.226 124 S C 1.981 176.534 174.600 -0.078 0.000 1.026 124 S CA 0.921 59.061 58.200 -0.101 0.000 0.972 124 S CB -0.449 62.697 63.200 -0.090 0.000 0.814 124 S HN 0.558 nan 8.310 nan 0.000 0.477 125 R N 1.099 121.541 120.500 -0.096 0.000 2.115 125 R HA -0.107 4.235 4.340 0.003 0.000 0.239 125 R C 2.830 179.106 176.300 -0.040 0.000 1.133 125 R CA 1.842 57.903 56.100 -0.065 0.000 0.935 125 R CB -0.879 29.375 30.300 -0.077 0.000 0.853 125 R HN 0.543 nan 8.270 nan 0.000 0.433 126 S N -0.122 115.555 115.700 -0.038 0.000 2.402 126 S HA -0.081 4.391 4.470 0.003 0.000 0.229 126 S C 1.919 176.529 174.600 0.017 0.000 1.021 126 S CA 1.013 59.211 58.200 -0.003 0.000 0.974 126 S CB 0.018 63.226 63.200 0.014 0.000 0.800 126 S HN 0.192 nan 8.310 nan 0.000 0.484 127 M N 0.646 120.251 119.600 0.010 0.000 2.132 127 M HA -0.110 4.372 4.480 0.003 0.000 0.263 127 M C 2.456 178.763 176.300 0.011 0.000 1.065 127 M CA 1.474 56.787 55.300 0.023 0.000 1.122 127 M CB -0.401 32.194 32.600 -0.007 0.000 1.365 127 M HN 0.367 nan 8.290 nan 0.000 0.411 128 Q N -0.253 119.543 119.800 -0.008 0.000 2.046 128 Q HA -0.167 4.175 4.340 0.003 0.000 0.200 128 Q C 2.165 178.167 176.000 0.004 0.000 0.975 128 Q CA 1.303 57.101 55.803 -0.007 0.000 0.836 128 Q CB -0.331 28.398 28.738 -0.015 0.000 0.896 128 Q HN 0.436 nan 8.270 nan 0.000 0.428 129 R N 0.931 121.432 120.500 0.003 0.000 2.096 129 R HA -0.132 4.209 4.340 0.003 0.000 0.240 129 R C 1.366 177.676 176.300 0.018 0.000 1.139 129 R CA 1.548 57.652 56.100 0.007 0.000 0.952 129 R CB -0.067 30.235 30.300 0.002 0.000 0.854 129 R HN 0.326 nan 8.270 nan 0.000 0.436 130 N N 0.452 119.171 118.700 0.031 0.000 2.398 130 N HA -0.041 4.701 4.740 0.003 0.000 0.188 130 N C -0.247 175.306 175.510 0.072 0.000 1.122 130 N CA 0.180 53.258 53.050 0.046 0.000 0.866 130 N CB 0.486 39.005 38.487 0.054 0.000 0.970 130 N HN 0.014 nan 8.380 nan 0.000 0.462 131 K N 0.075 120.512 120.400 0.062 0.000 3.016 131 K HA -0.182 4.139 4.320 0.003 0.000 0.262 131 K C -1.124 175.561 176.600 0.142 0.000 1.043 131 K CA 0.504 56.833 56.287 0.068 0.000 0.761 131 K CB -1.698 30.834 32.500 0.054 0.000 1.230 131 K HN 0.359 nan 8.250 nan 0.000 0.485 132 F N -1.201 118.737 119.950 -0.020 0.000 2.596 132 F HA 0.623 5.153 4.527 0.005 0.000 0.311 132 F C -0.058 175.724 175.800 -0.031 0.000 1.116 132 F CA 0.162 58.145 58.000 -0.027 0.000 0.957 132 F CB 2.034 41.013 39.000 -0.035 0.000 1.250 132 F HN -0.019 nan 8.300 nan 0.000 0.444 133 G N 4.919 113.314 108.800 -0.674 0.000 2.733 133 G HA2 0.536 4.497 3.960 0.003 0.000 0.297 133 G HA3 0.536 4.497 3.960 0.003 0.000 0.297 133 G C -2.333 172.218 174.900 -0.582 0.000 1.452 133 G CA -1.055 43.801 45.100 -0.408 0.000 0.940 133 G HN 0.520 nan 8.290 nan 0.000 0.547 134 R N 2.208 122.502 120.500 -0.344 0.000 2.473 134 R HA 0.380 4.722 4.340 0.003 0.000 0.303 134 R C -0.492 175.695 176.300 -0.188 0.000 1.002 134 R CA -0.634 55.307 56.100 -0.264 0.000 0.884 134 R CB 1.726 31.900 30.300 -0.210 0.000 1.173 134 R HN 0.568 nan 8.270 nan 0.000 0.464 135 M N 4.412 123.895 119.600 -0.195 0.000 2.129 135 M HA 0.490 4.972 4.480 0.003 0.000 0.348 135 M C -0.135 175.938 176.300 -0.378 0.000 1.116 135 M CA -0.330 54.770 55.300 -0.332 0.000 1.022 135 M CB 1.274 33.695 32.600 -0.298 0.000 1.599 135 M HN 0.355 nan 8.290 nan 0.000 0.449 136 I N 4.087 124.369 120.570 -0.480 0.000 2.420 136 I HA 0.353 4.524 4.170 0.003 0.000 0.282 136 I C -1.226 174.676 176.117 -0.358 0.000 1.019 136 I CA -0.367 60.763 61.300 -0.284 0.000 1.130 136 I CB 0.847 38.763 38.000 -0.140 0.000 1.262 136 I HN 0.497 nan 8.210 nan 0.000 0.454 137 F N 6.405 126.361 119.950 0.009 0.000 2.405 137 F HA 0.448 4.977 4.527 0.004 0.000 0.355 137 F C 0.242 176.054 175.800 0.019 0.000 1.121 137 F CA -0.857 57.153 58.000 0.016 0.000 1.112 137 F CB 0.858 39.868 39.000 0.016 0.000 1.126 137 F HN 0.161 nan 8.300 nan 0.000 0.481 138 I N 3.638 124.304 120.570 0.160 0.000 2.312 138 I HA 0.351 4.523 4.170 0.003 0.000 0.291 138 I C 0.640 176.823 176.117 0.109 0.000 1.031 138 I CA -0.778 60.587 61.300 0.107 0.000 1.293 138 I CB 0.249 38.289 38.000 0.067 0.000 1.403 138 I HN 0.641 nan 8.210 nan 0.000 0.484 139 A N 5.557 128.431 122.820 0.089 0.000 2.346 139 A HA 0.425 4.747 4.320 0.003 0.000 0.252 139 A C 0.737 178.354 177.584 0.054 0.000 1.089 139 A CA -0.349 51.729 52.037 0.068 0.000 0.797 139 A CB 0.144 19.172 19.000 0.045 0.000 1.047 139 A HN 0.818 nan 8.150 nan 0.000 0.494 140 S N 0.492 116.228 115.700 0.060 0.000 2.562 140 S HA 0.365 4.837 4.470 0.003 0.000 0.281 140 S C 0.444 175.038 174.600 -0.010 0.000 1.333 140 S CA -0.720 57.508 58.200 0.047 0.000 1.052 140 S CB 0.380 63.646 63.200 0.110 0.000 0.884 140 S HN 0.706 nan 8.310 nan 0.000 0.506 151 A N 1.321 124.248 122.820 0.177 0.000 1.940 151 A HA -0.251 4.071 4.320 0.003 0.000 0.219 151 A C 1.456 179.184 177.584 0.241 0.000 1.176 151 A CA 2.514 54.677 52.037 0.211 0.000 0.631 151 A CB -0.654 18.478 19.000 0.221 0.000 0.814 151 A HN 0.824 nan 8.150 nan 0.000 0.446 152 N N -1.039 117.743 118.700 0.137 0.000 2.142 152 N HA -0.172 4.570 4.740 0.003 0.000 0.186 152 N C 1.458 176.762 175.510 -0.344 0.000 1.023 152 N CA 2.041 54.896 53.050 -0.325 0.000 0.852 152 N CB -0.942 37.240 38.487 -0.507 0.000 0.998 152 N HN 0.558 nan 8.380 nan 0.000 0.424 153 Y N 0.877 121.130 120.300 -0.079 0.000 2.200 153 Y HA 0.132 4.682 4.550 0.000 0.000 0.290 153 Y C 2.771 178.644 175.900 -0.046 0.000 1.137 153 Y CA 1.250 59.312 58.100 -0.063 0.000 1.163 153 Y CB -0.543 37.896 38.460 -0.035 0.000 0.988 153 Y HN 0.198 nan 8.280 nan 0.000 0.518 154 A N 0.195 123.093 122.820 0.128 0.000 1.908 154 A HA -0.189 4.133 4.320 0.003 0.000 0.218 154 A C 2.405 180.011 177.584 0.037 0.000 1.181 154 A CA 1.996 54.078 52.037 0.075 0.000 0.627 154 A CB -1.205 17.843 19.000 0.080 0.000 0.818 154 A HN 0.417 nan 8.150 nan 0.000 0.445 155 A N -0.867 121.966 122.820 0.022 0.000 1.929 155 A HA 0.018 4.340 4.320 0.003 0.000 0.216 155 A C 2.432 179.981 177.584 -0.059 0.000 1.176 155 A CA 1.849 53.889 52.037 0.005 0.000 0.628 155 A CB -0.731 18.311 19.000 0.070 0.000 0.816 155 A HN 0.445 nan 8.150 nan 0.000 0.444 156 S N -0.232 115.395 115.700 -0.122 0.000 2.355 156 S HA -0.139 4.333 4.470 0.003 0.000 0.222 156 S C 2.092 176.659 174.600 -0.056 0.000 1.031 156 S CA 1.427 59.553 58.200 -0.124 0.000 0.993 156 S CB -0.240 62.854 63.200 -0.177 0.000 0.859 156 S HN 0.605 nan 8.310 nan 0.000 0.453 157 K N 1.713 122.104 120.400 -0.015 0.000 2.026 157 K HA -0.016 4.305 4.320 0.003 0.000 0.208 157 K C 2.223 178.812 176.600 -0.017 0.000 1.048 157 K CA 1.379 57.668 56.287 0.003 0.000 0.929 157 K CB -0.471 32.047 32.500 0.030 0.000 0.713 157 K HN 0.291 nan 8.250 nan 0.000 0.439 158 A N 0.739 123.550 122.820 -0.014 0.000 1.933 158 A HA -0.059 4.263 4.320 0.003 0.000 0.218 158 A C 2.404 179.964 177.584 -0.039 0.000 1.175 158 A CA 1.893 53.919 52.037 -0.019 0.000 0.628 158 A CB -1.059 17.938 19.000 -0.005 0.000 0.814 158 A HN 0.533 nan 8.150 nan 0.000 0.444 159 G N -0.642 108.130 108.800 -0.046 0.000 2.422 159 G HA2 -0.100 3.861 3.960 0.003 0.000 0.218 159 G HA3 -0.100 3.861 3.960 0.003 0.000 0.218 159 G C 1.476 176.318 174.900 -0.097 0.000 1.146 159 G CA 1.212 46.273 45.100 -0.064 0.000 0.769 159 G HN 0.315 nan 8.290 nan 0.000 0.547 160 V N 0.979 120.828 119.914 -0.108 0.000 2.358 160 V HA -0.107 4.015 4.120 0.003 0.000 0.246 160 V C 2.774 178.728 176.094 -0.233 0.000 1.047 160 V CA 1.366 63.553 62.300 -0.189 0.000 1.035 160 V CB -0.322 31.421 31.823 -0.134 0.000 0.658 160 V HN 0.391 nan 8.190 nan 0.000 0.452 161 I N 0.752 121.244 120.570 -0.130 0.000 2.163 161 I HA -0.206 3.966 4.170 0.003 0.000 0.243 161 I C 2.611 178.666 176.117 -0.103 0.000 1.085 161 I CA 1.883 63.123 61.300 -0.099 0.000 1.347 161 I CB -0.961 37.011 38.000 -0.046 0.000 1.044 161 I HN 0.411 nan 8.210 nan 0.000 0.408 162 G N 0.186 108.933 108.800 -0.088 0.000 2.442 162 G HA2 -0.286 3.676 3.960 0.003 0.000 0.219 162 G HA3 -0.286 3.676 3.960 0.003 0.000 0.219 162 G C 1.744 176.587 174.900 -0.095 0.000 1.141 162 G CA 0.637 45.692 45.100 -0.075 0.000 0.763 162 G HN 0.287 nan 8.290 nan 0.000 0.554 163 M N 0.600 120.117 119.600 -0.138 0.000 2.156 163 M HA 0.100 4.581 4.480 0.003 0.000 0.264 163 M C 2.820 179.002 176.300 -0.197 0.000 1.067 163 M CA 1.480 56.689 55.300 -0.151 0.000 1.131 163 M CB -0.088 32.406 32.600 -0.176 0.000 1.368 163 M HN 0.293 nan 8.290 nan 0.000 0.416 164 A N 0.750 123.382 122.820 -0.313 0.000 1.877 164 A HA -0.188 4.134 4.320 0.003 0.000 0.216 164 A C 2.058 179.598 177.584 -0.073 0.000 1.186 164 A CA 1.706 53.592 52.037 -0.252 0.000 0.620 164 A CB -0.671 18.173 19.000 -0.260 0.000 0.822 164 A HN 0.554 nan 8.150 nan 0.000 0.443 165 R N -0.685 119.773 120.500 -0.070 0.000 2.096 165 R HA -0.109 4.232 4.340 0.003 0.000 0.235 165 R C 2.643 178.924 176.300 -0.032 0.000 1.127 165 R CA 1.456 57.532 56.100 -0.039 0.000 0.968 165 R CB -0.408 29.868 30.300 -0.039 0.000 0.861 165 R HN 0.565 nan 8.270 nan 0.000 0.440 166 S N 0.801 116.478 115.700 -0.037 0.000 2.356 166 S HA -0.096 4.375 4.470 0.003 0.000 0.223 166 S C 1.951 176.546 174.600 -0.007 0.000 1.032 166 S CA 1.034 59.221 58.200 -0.022 0.000 1.005 166 S CB -0.110 63.076 63.200 -0.024 0.000 0.867 166 S HN 0.209 nan 8.310 nan 0.000 0.449 167 I N 1.721 122.291 120.570 -0.000 0.000 2.226 167 I HA -0.174 3.998 4.170 0.003 0.000 0.245 167 I C 2.803 178.929 176.117 0.015 0.000 1.100 167 I CA 1.102 62.417 61.300 0.025 0.000 1.374 167 I CB -0.540 37.502 38.000 0.069 0.000 1.057 167 I HN 0.391 nan 8.210 nan 0.000 0.413 168 A N 0.863 123.688 122.820 0.008 0.000 1.908 168 A HA -0.215 4.107 4.320 0.003 0.000 0.218 168 A C 2.417 179.987 177.584 -0.022 0.000 1.181 168 A CA 1.539 53.570 52.037 -0.010 0.000 0.627 168 A CB -0.548 18.443 19.000 -0.015 0.000 0.818 168 A HN 0.322 nan 8.150 nan 0.000 0.445 169 R N -0.742 119.747 120.500 -0.019 0.000 2.066 169 R HA -0.110 4.231 4.340 0.003 0.000 0.232 169 R C 2.258 178.550 176.300 -0.014 0.000 1.131 169 R CA 1.523 57.611 56.100 -0.020 0.000 0.955 169 R CB -0.321 29.969 30.300 -0.017 0.000 0.851 169 R HN 0.678 nan 8.270 nan 0.000 0.432 170 E N 0.453 120.648 120.200 -0.008 0.000 2.028 170 E HA -0.121 4.230 4.350 0.003 0.000 0.191 170 E C 1.775 178.370 176.600 -0.009 0.000 0.988 170 E CA 1.048 57.445 56.400 -0.005 0.000 0.799 170 E CB 0.139 29.840 29.700 0.002 0.000 0.755 170 E HN 0.265 nan 8.360 nan 0.000 0.447 171 L N -0.072 121.143 121.223 -0.013 0.000 2.616 171 L HA 0.112 4.453 4.340 0.003 0.000 0.229 171 L C 2.085 178.936 176.870 -0.032 0.000 1.110 171 L CA -0.090 54.738 54.840 -0.021 0.000 0.884 171 L CB 0.335 42.381 42.059 -0.022 0.000 1.115 171 L HN -0.014 nan 8.230 nan 0.000 0.481 172 S N 1.180 116.860 115.700 -0.034 0.000 2.419 172 S HA -0.178 4.293 4.470 0.003 0.000 0.233 172 S C 1.924 176.511 174.600 -0.022 0.000 1.016 172 S CA 1.478 59.654 58.200 -0.041 0.000 0.974 172 S CB -0.143 63.027 63.200 -0.051 0.000 0.786 172 S HN 0.542 nan 8.310 nan 0.000 0.492 173 K N 1.689 122.082 120.400 -0.011 0.000 2.147 173 K HA 0.052 4.373 4.320 0.003 0.000 0.205 173 K C 1.584 178.184 176.600 0.000 0.000 1.049 173 K CA 1.377 57.665 56.287 0.002 0.000 0.936 173 K CB -0.275 32.227 32.500 0.003 0.000 0.722 173 K HN 0.275 nan 8.250 nan 0.000 0.446 174 A N 1.647 124.460 122.820 -0.011 0.000 2.370 174 A HA 0.080 4.402 4.320 0.003 0.000 0.238 174 A C 0.353 177.923 177.584 -0.024 0.000 1.289 174 A CA 0.100 52.131 52.037 -0.011 0.000 0.885 174 A CB -0.521 18.471 19.000 -0.013 0.000 0.961 174 A HN 0.568 nan 8.150 nan 0.000 0.499 175 N N -1.277 117.402 118.700 -0.036 0.000 2.747 175 N HA -0.148 4.594 4.740 0.003 0.000 0.249 175 N C -0.928 174.466 175.510 -0.192 0.000 1.107 175 N CA 1.075 54.078 53.050 -0.077 0.000 0.707 175 N CB -1.714 36.758 38.487 -0.024 0.000 1.054 175 N HN 0.245 nan 8.380 nan 0.000 0.555 176 V N 1.324 121.147 119.914 -0.151 0.000 2.325 176 V HA 0.452 4.574 4.120 0.003 0.000 0.280 176 V C 0.715 176.727 176.094 -0.137 0.000 1.016 176 V CA -0.125 62.068 62.300 -0.178 0.000 0.818 176 V CB 1.248 33.007 31.823 -0.106 0.000 1.019 176 V HN 0.402 nan 8.190 nan 0.000 0.434 177 T N 1.761 116.210 114.554 -0.175 0.000 2.934 177 T HA 0.872 5.224 4.350 0.003 0.000 0.283 177 T C -0.162 174.503 174.700 -0.058 0.000 1.005 177 T CA -0.478 61.554 62.100 -0.113 0.000 1.041 177 T CB 2.156 70.943 68.868 -0.135 0.000 1.042 177 T HN 0.996 nan 8.240 nan 0.000 0.505 178 A N 2.375 125.202 122.820 0.011 0.000 2.375 178 A HA 0.708 5.029 4.320 0.003 0.000 0.295 178 A C -0.720 176.942 177.584 0.129 0.000 1.066 178 A CA -0.949 51.171 52.037 0.138 0.000 0.722 178 A CB 0.891 20.049 19.000 0.264 0.000 1.206 178 A HN 0.798 nan 8.150 nan 0.000 0.435 179 N N 0.423 119.214 118.700 0.152 0.000 2.321 179 N HA 0.645 5.387 4.740 0.003 0.000 0.290 179 N C -1.367 174.268 175.510 0.208 0.000 1.212 179 N CA -0.384 52.740 53.050 0.123 0.000 0.767 179 N CB 2.364 40.880 38.487 0.049 0.000 1.494 179 N HN 0.322 nan 8.380 nan 0.000 0.479 180 V N 1.115 121.121 119.914 0.152 0.000 2.555 180 V HA 0.422 4.543 4.120 0.003 0.000 0.302 180 V C -0.170 175.989 176.094 0.108 0.000 1.038 180 V CA -0.790 61.605 62.300 0.160 0.000 0.887 180 V CB 2.099 33.989 31.823 0.111 0.000 0.991 180 V HN 0.332 nan 8.190 nan 0.000 0.434 181 V N 3.713 123.690 119.914 0.105 0.000 2.370 181 V HA 0.660 4.781 4.120 0.003 0.000 0.279 181 V C 0.477 176.610 176.094 0.064 0.000 1.029 181 V CA -0.391 61.957 62.300 0.080 0.000 0.870 181 V CB 1.531 33.400 31.823 0.076 0.000 0.984 181 V HN 0.985 nan 8.190 nan 0.000 0.451 182 A N 8.355 131.203 122.820 0.046 0.000 2.540 182 A HA 0.722 5.043 4.320 0.003 0.000 0.340 182 A C -2.423 175.168 177.584 0.011 0.000 1.424 182 A CA -1.572 50.480 52.037 0.025 0.000 0.940 182 A CB 0.232 19.241 19.000 0.016 0.000 1.149 182 A HN 0.589 nan 8.150 nan 0.000 0.505 183 P HA 0.281 nan 4.420 nan 0.000 0.275 183 P C 0.666 177.939 177.300 -0.046 0.000 1.228 183 P CA 0.272 63.370 63.100 -0.004 0.000 0.786 183 P CB 1.539 33.242 31.700 0.006 0.000 0.927 184 G N 1.325 110.096 108.800 -0.048 0.000 3.137 184 G HA2 0.187 4.149 3.960 0.003 0.000 0.163 184 G HA3 0.187 4.149 3.960 0.003 0.000 0.163 184 G C -0.776 174.034 174.900 -0.150 0.000 1.602 184 G CA -0.476 44.550 45.100 -0.122 0.000 1.067 184 G HN 0.422 nan 8.290 nan 0.000 0.568 185 Y N 0.726 121.026 120.300 0.001 0.000 2.531 185 Y HA 0.311 4.865 4.550 0.006 0.000 0.347 185 Y C 0.196 176.096 175.900 -0.000 0.000 1.024 185 Y CA -0.299 57.799 58.100 -0.004 0.000 1.306 185 Y CB 0.560 39.017 38.460 -0.005 0.000 1.149 185 Y HN -0.082 nan 8.280 nan 0.000 0.527 186 I N 3.215 123.868 120.570 0.138 0.000 2.433 186 I HA 0.097 4.268 4.170 0.003 0.000 0.292 186 I C -0.353 175.809 176.117 0.075 0.000 1.001 186 I CA -1.120 60.231 61.300 0.084 0.000 1.119 186 I CB 1.655 39.685 38.000 0.050 0.000 1.289 186 I HN 0.517 nan 8.210 nan 0.000 0.438 187 D N 4.206 124.639 120.400 0.055 0.000 2.416 187 D HA 0.197 4.838 4.640 0.003 0.000 0.240 187 D C -0.021 176.296 176.300 0.029 0.000 1.250 187 D CA 0.686 54.708 54.000 0.037 0.000 0.967 187 D CB 0.453 41.268 40.800 0.024 0.000 1.059 187 D HN 0.534 nan 8.370 nan 0.000 0.512 204 Q N 0.476 120.259 119.800 -0.029 0.000 2.167 204 Q HA -0.044 4.297 4.340 0.003 0.000 0.202 204 Q C 1.804 177.809 176.000 0.008 0.000 0.970 204 Q CA 2.218 58.016 55.803 -0.009 0.000 0.855 204 Q CB -0.485 28.246 28.738 -0.011 0.000 0.911 204 Q HN 0.615 nan 8.270 nan 0.000 0.438 205 F N 1.035 120.995 119.950 0.018 0.000 2.716 205 F HA 0.304 4.832 4.527 0.003 0.000 0.301 205 F C 0.867 176.704 175.800 0.061 0.000 1.210 205 F CA -0.016 58.009 58.000 0.041 0.000 1.422 205 F CB -0.789 nan 39.000 nan 0.000 1.073 205 F HN -0.071 nan 8.300 nan 0.000 0.525 206 I N 0.221 120.822 120.570 0.052 0.000 2.439 206 I HA 0.275 4.446 4.170 0.003 0.000 0.285 206 I C -1.908 174.231 176.117 0.038 0.000 1.021 206 I CA -1.949 59.388 61.300 0.062 0.000 1.091 206 I CB 1.998 40.049 38.000 0.086 0.000 1.242 206 I HN -0.152 nan 8.210 nan 0.000 0.439 207 P HA -0.247 nan 4.420 nan 0.000 0.216 207 P C 1.408 178.720 177.300 0.020 0.000 1.154 207 P CA 1.399 64.512 63.100 0.023 0.000 0.865 207 P CB 0.281 31.993 31.700 0.021 0.000 0.789 208 A N -0.957 121.878 122.820 0.024 0.000 2.067 208 A HA 0.143 4.464 4.320 0.003 0.000 0.219 208 A C 1.543 179.137 177.584 0.016 0.000 1.158 208 A CA 2.212 54.262 52.037 0.020 0.000 0.661 208 A CB -1.431 17.584 19.000 0.025 0.000 0.801 208 A HN 0.225 nan 8.150 nan 0.000 0.452 209 K N -0.946 119.465 120.400 0.017 0.000 3.160 209 K HA -0.224 4.098 4.320 0.003 0.000 0.280 209 K C 0.119 176.721 176.600 0.002 0.000 1.154 209 K CA 2.196 58.488 56.287 0.007 0.000 0.822 209 K CB -2.859 29.643 32.500 0.003 0.000 1.239 209 K HN 1.635 nan 8.250 nan 0.000 0.489 210 R N -2.563 117.944 120.500 0.011 0.000 2.734 210 R HA 0.784 5.126 4.340 0.003 0.000 0.271 210 R C 0.023 176.338 176.300 0.025 0.000 1.021 210 R CA -0.545 55.560 56.100 0.008 0.000 0.893 210 R CB 1.167 31.472 30.300 0.009 0.000 1.244 210 R HN 0.708 nan 8.270 nan 0.000 0.464 211 V N -0.566 119.361 119.914 0.021 0.000 2.953 211 V HA 0.738 4.859 4.120 0.003 0.000 0.304 211 V C 0.591 176.714 176.094 0.048 0.000 1.073 211 V CA 0.078 62.408 62.300 0.051 0.000 1.064 211 V CB 1.033 32.880 31.823 0.040 0.000 1.047 211 V HN 0.888 nan 8.190 nan 0.000 0.478 212 G N 1.580 110.417 108.800 0.062 0.000 2.476 212 G HA2 0.564 4.526 3.960 0.003 0.000 0.286 212 G HA3 0.564 4.526 3.960 0.003 0.000 0.286 212 G C 0.063 174.987 174.900 0.040 0.000 1.177 212 G CA 0.103 45.231 45.100 0.046 0.000 0.870 212 G HN 1.303 nan 8.290 nan 0.000 0.528 213 T N -0.652 113.921 114.554 0.032 0.000 2.918 213 T HA 0.437 4.789 4.350 0.003 0.000 0.283 213 T C -1.749 172.969 174.700 0.030 0.000 1.001 213 T CA -1.547 60.570 62.100 0.027 0.000 1.041 213 T CB 2.120 71.001 68.868 0.022 0.000 1.028 213 T HN 0.144 nan 8.240 nan 0.000 0.511 214 P HA -0.002 nan 4.420 nan 0.000 0.219 214 P C 1.483 178.801 177.300 0.031 0.000 1.146 214 P CA 1.047 64.164 63.100 0.029 0.000 0.808 214 P CB -0.209 31.506 31.700 0.025 0.000 0.779 215 A N -0.094 122.743 122.820 0.028 0.000 1.968 215 A HA -0.187 4.135 4.320 0.003 0.000 0.217 215 A C 2.114 179.718 177.584 0.035 0.000 1.169 215 A CA 1.348 53.404 52.037 0.031 0.000 0.638 215 A CB -1.035 17.979 19.000 0.025 0.000 0.812 215 A HN 0.160 nan 8.150 nan 0.000 0.446 216 E N -0.300 119.919 120.200 0.032 0.000 2.153 216 E HA -0.119 4.233 4.350 0.003 0.000 0.194 216 E C 1.894 178.518 176.600 0.041 0.000 0.988 216 E CA 1.228 57.647 56.400 0.033 0.000 0.811 216 E CB -0.184 29.532 29.700 0.028 0.000 0.746 216 E HN 0.448 nan 8.360 nan 0.000 0.466 217 V N 1.062 121.001 119.914 0.042 0.000 2.323 217 V HA -0.222 3.899 4.120 0.003 0.000 0.244 217 V C 2.300 178.430 176.094 0.059 0.000 1.041 217 V CA 1.767 64.096 62.300 0.049 0.000 1.025 217 V CB -0.677 31.171 31.823 0.042 0.000 0.656 217 V HN 0.311 nan 8.190 nan 0.000 0.451 218 A N 0.714 123.567 122.820 0.055 0.000 1.972 218 A HA -0.061 4.260 4.320 0.003 0.000 0.219 218 A C 2.399 180.032 177.584 0.081 0.000 1.169 218 A CA 1.779 53.854 52.037 0.063 0.000 0.635 218 A CB -1.182 17.850 19.000 0.053 0.000 0.810 218 A HN 0.532 nan 8.150 nan 0.000 0.446 219 G N -0.346 108.499 108.800 0.076 0.000 2.440 219 G HA2 -0.168 3.793 3.960 0.003 0.000 0.218 219 G HA3 -0.168 3.793 3.960 0.003 0.000 0.218 219 G C 1.451 176.430 174.900 0.132 0.000 1.154 219 G CA 1.444 46.597 45.100 0.089 0.000 0.767 219 G HN 0.377 nan 8.290 nan 0.000 0.552 220 V N 0.401 120.391 119.914 0.127 0.000 2.548 220 V HA -0.098 4.024 4.120 0.003 0.000 0.249 220 V C 2.939 179.163 176.094 0.217 0.000 1.055 220 V CA 1.167 63.581 62.300 0.190 0.000 1.065 220 V CB -0.101 31.805 31.823 0.137 0.000 0.681 220 V HN 0.245 nan 8.190 nan 0.000 0.462 221 V N -0.003 119.993 119.914 0.137 0.000 2.358 221 V HA -0.222 3.899 4.120 0.003 0.000 0.246 221 V C 2.700 178.858 176.094 0.107 0.000 1.047 221 V CA 2.180 64.537 62.300 0.094 0.000 1.035 221 V CB -0.659 31.201 31.823 0.061 0.000 0.658 221 V HN 0.631 nan 8.190 nan 0.000 0.452 222 S N 0.146 115.934 115.700 0.147 0.000 2.359 222 S HA -0.272 4.200 4.470 0.003 0.000 0.224 222 S C 1.996 176.725 174.600 0.215 0.000 1.035 222 S CA 2.196 60.507 58.200 0.185 0.000 1.018 222 S CB -0.529 62.777 63.200 0.177 0.000 0.876 222 S HN 0.590 nan 8.310 nan 0.000 0.448 223 F N 2.169 122.175 119.950 0.094 0.000 2.095 223 F HA 0.006 4.532 4.527 -0.002 0.000 0.298 223 F C 1.848 177.699 175.800 0.086 0.000 1.104 223 F CA 1.624 59.678 58.000 0.089 0.000 1.232 223 F CB -0.604 38.436 39.000 0.067 0.000 0.987 223 F HN 0.219 nan 8.300 nan 0.000 0.475 224 L N 0.058 121.130 121.223 -0.251 0.000 2.191 224 L HA -0.155 4.186 4.340 0.003 0.000 0.212 224 L C 2.531 179.276 176.870 -0.209 0.000 1.103 224 L CA 1.052 55.685 54.840 -0.344 0.000 0.769 224 L CB -1.014 40.979 42.059 -0.111 0.000 0.908 224 L HN 0.343 nan 8.230 nan 0.000 0.438 225 A N -0.783 121.987 122.820 -0.084 0.000 2.218 225 A HA 0.056 4.378 4.320 0.003 0.000 0.209 225 A C 1.385 179.000 177.584 0.051 0.000 1.168 225 A CA 0.452 52.466 52.037 -0.038 0.000 0.804 225 A CB -0.158 18.806 19.000 -0.060 0.000 0.834 225 A HN 0.424 nan 8.150 nan 0.000 0.482 226 S N -0.754 114.976 115.700 0.049 0.000 2.681 226 S HA 0.265 4.736 4.470 0.003 0.000 0.270 226 S C 0.523 175.165 174.600 0.069 0.000 1.209 226 S CA -0.355 57.921 58.200 0.127 0.000 0.988 226 S CB 0.599 63.898 63.200 0.164 0.000 1.006 226 S HN 0.255 nan 8.310 nan 0.000 0.558 227 E N 0.346 120.608 120.200 0.103 0.000 2.418 227 E HA -0.060 4.292 4.350 0.003 0.000 0.197 227 E C 0.463 177.108 176.600 0.076 0.000 1.026 227 E CA 0.514 56.969 56.400 0.091 0.000 0.862 227 E CB -0.291 29.457 29.700 0.079 0.000 0.799 227 E HN 0.614 nan 8.360 nan 0.000 0.518 228 D N 0.179 120.623 120.400 0.074 0.000 2.347 228 D HA 0.013 4.655 4.640 0.003 0.000 0.213 228 D C 1.104 177.423 176.300 0.031 0.000 0.985 228 D CA 0.341 54.412 54.000 0.118 0.000 0.879 228 D CB 0.350 41.315 40.800 0.275 0.000 0.919 228 D HN 0.085 nan 8.370 nan 0.000 0.526 229 A N 0.339 123.056 122.820 -0.171 0.000 2.423 229 A HA 0.097 4.418 4.320 0.003 0.000 0.246 229 A C 1.982 179.512 177.584 -0.091 0.000 1.278 229 A CA 0.138 52.004 52.037 -0.285 0.000 0.903 229 A CB -0.108 18.506 19.000 -0.643 0.000 0.997 229 A HN 0.106 nan 8.150 nan 0.000 0.510 230 S N -1.146 114.558 115.700 0.006 0.000 2.400 230 S HA -0.195 4.276 4.470 0.003 0.000 0.232 230 S C 1.382 176.056 174.600 0.122 0.000 1.025 230 S CA 1.321 59.547 58.200 0.043 0.000 0.993 230 S CB -0.552 62.695 63.200 0.080 0.000 0.808 230 S HN 0.561 nan 8.310 nan 0.000 0.478 231 Y N 1.721 122.011 120.300 -0.017 0.000 2.524 231 Y HA 0.513 5.068 4.550 0.007 0.000 0.266 231 Y C 0.045 175.947 175.900 0.004 0.000 1.180 231 Y CA -1.819 56.280 58.100 -0.002 0.000 1.244 231 Y CB -0.030 38.440 38.460 0.018 0.000 1.125 231 Y HN 0.202 nan 8.280 nan 0.000 0.524 232 I N 0.421 120.988 120.570 -0.005 0.000 2.321 232 I HA 0.306 4.478 4.170 0.003 0.000 0.291 232 I C -0.013 176.053 176.117 -0.085 0.000 0.998 232 I CA -0.387 60.885 61.300 -0.045 0.000 1.227 232 I CB 1.191 39.202 38.000 0.018 0.000 1.368 232 I HN -0.156 nan 8.210 nan 0.000 0.466 233 S N 3.734 119.371 115.700 -0.104 0.000 2.603 233 S HA 0.598 5.069 4.470 0.003 0.000 0.274 233 S C 0.263 174.826 174.600 -0.061 0.000 1.168 233 S CA 0.212 58.361 58.200 -0.085 0.000 0.963 233 S CB 1.484 64.615 63.200 -0.115 0.000 1.078 233 S HN 1.065 nan 8.310 nan 0.000 0.477 234 G N 2.157 110.943 108.800 -0.023 0.000 2.143 234 G HA2 -0.051 3.910 3.960 0.003 0.000 0.248 234 G HA3 -0.051 3.910 3.960 0.003 0.000 0.248 234 G C 0.252 175.150 174.900 -0.003 0.000 0.991 234 G CA 0.208 45.301 45.100 -0.013 0.000 0.689 234 G HN 1.348 nan 8.290 nan 0.000 0.522 235 A N -0.639 122.187 122.820 0.011 0.000 2.304 235 A HA 0.798 5.120 4.320 0.003 0.000 0.301 235 A C 0.168 177.777 177.584 0.041 0.000 1.132 235 A CA -0.128 51.924 52.037 0.024 0.000 0.819 235 A CB 1.640 20.662 19.000 0.037 0.000 1.094 235 A HN 1.146 nan 8.150 nan 0.000 0.492 236 V N 3.641 123.577 119.914 0.037 0.000 2.313 236 V HA 0.264 4.386 4.120 0.003 0.000 0.278 236 V C -0.309 175.814 176.094 0.048 0.000 1.017 236 V CA -0.030 62.295 62.300 0.042 0.000 0.823 236 V CB 0.672 32.510 31.823 0.026 0.000 1.010 236 V HN 0.676 nan 8.190 nan 0.000 0.443 237 I N 8.091 128.699 120.570 0.064 0.000 2.297 237 I HA 0.321 4.493 4.170 0.003 0.000 0.291 237 I C -2.135 174.012 176.117 0.051 0.000 1.033 237 I CA -1.805 59.535 61.300 0.066 0.000 1.253 237 I CB 1.765 39.826 38.000 0.101 0.000 1.396 237 I HN 0.381 nan 8.210 nan 0.000 0.476 238 P HA 0.134 nan 4.420 nan 0.000 0.281 238 P C -0.485 176.829 177.300 0.024 0.000 1.252 238 P CA -0.186 62.928 63.100 0.023 0.000 0.778 238 P CB 1.585 33.294 31.700 0.015 0.000 0.895 239 V N 3.792 123.719 119.914 0.022 0.000 2.315 239 V HA 0.199 4.321 4.120 0.003 0.000 0.265 239 V C 0.129 176.234 176.094 0.019 0.000 1.019 239 V CA -0.118 62.196 62.300 0.024 0.000 0.824 239 V CB 0.463 32.306 31.823 0.034 0.000 1.072 239 V HN 0.671 nan 8.190 nan 0.000 0.448 240 D N 1.036 121.447 120.400 0.018 0.000 2.523 240 D HA 0.163 4.804 4.640 0.003 0.000 0.269 240 D C 1.261 177.583 176.300 0.037 0.000 1.374 240 D CA 0.370 54.383 54.000 0.020 0.000 0.820 240 D CB 0.187 40.985 40.800 -0.003 0.000 1.211 240 D HN 0.621 nan 8.370 nan 0.000 0.502 241 G N 0.418 109.237 108.800 0.031 0.000 2.225 241 G HA2 0.026 3.987 3.960 0.003 0.000 0.267 241 G HA3 0.026 3.987 3.960 0.003 0.000 0.267 241 G C 1.275 176.192 174.900 0.029 0.000 1.024 241 G CA 0.853 45.971 45.100 0.031 0.000 0.784 241 G HN 1.494 nan 8.290 nan 0.000 0.507 242 G N -1.416 107.398 108.800 0.024 0.000 2.175 242 G HA2 -0.293 3.669 3.960 0.003 0.000 0.244 242 G HA3 -0.293 3.669 3.960 0.003 0.000 0.244 242 G C 1.151 176.065 174.900 0.024 0.000 0.982 242 G CA 1.375 46.487 45.100 0.021 0.000 0.641 242 G HN 1.286 nan 8.290 nan 0.000 0.527 243 M N 0.849 120.468 119.600 0.031 0.000 2.082 243 M HA 0.004 4.486 4.480 0.003 0.000 0.258 243 M C 2.310 178.620 176.300 0.017 0.000 1.071 243 M CA 2.880 58.201 55.300 0.035 0.000 1.103 243 M CB -0.420 32.205 32.600 0.042 0.000 1.307 243 M HN 0.403 nan 8.290 nan 0.000 0.409 244 G N 0.293 109.095 108.800 0.002 0.000 3.061 244 G HA2 0.112 4.073 3.960 0.003 0.000 0.208 244 G HA3 0.112 4.073 3.960 0.003 0.000 0.208 244 G C 0.652 175.554 174.900 0.004 0.000 1.175 244 G CA -0.328 44.770 45.100 -0.003 0.000 0.812 244 G HN 0.369 nan 8.290 nan 0.000 0.523 245 M N 0.000 119.605 119.600 0.009 0.000 2.572 245 M HA 0.000 4.482 4.480 0.003 0.000 0.227 245 M CA 0.000 55.306 55.300 0.010 0.000 0.988 245 M CB 0.000 32.607 32.600 0.011 0.000 1.302 245 M HN 0.000 nan 8.290 nan 0.000 0.411